[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol

C22H22FN5O — CID 118663602

IUPAC[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol
SMILESNCCCCc1cccc(-c2cc(F)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C22H22FN5O/c23-19-11-15(20-8-3-6-16(26-20)5-1-2-10-24)12-21-18(19)13-25-28(21)22-9-4-7-17(14-29)27-22/h3-4,6-9,11-13,29H,1-2,5,10,14,24H2
InChIKeyDGUQLCWZBQQIFI-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.40
Rot. Bonds7

About [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol

[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118663602) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol
PubChem CID118663602
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol
SMILESNCCCCc1cccc(-c2cc(F)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C22H22FN5O/c23-19-11-15(20-8-3-6-16(26-20)5-1-2-10-24)12-21-18(19)13-25-28(21)22-9-4-7-17(14-29)27-22/h3-4,6-9,11-13,29H,1-2,5,10,14,24H2
InChIKeyDGUQLCWZBQQIFI-UHFFFAOYSA-N
XLogP3.40
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol (CID 118663602) is [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol is NCCCCc1cccc(-c2cc(F)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is DGUQLCWZBQQIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c23-19-11-15(20-8-3-6-16(26-20)5-1-2-10-24)12-21-18(19)13-25-28(21)22-9-4-7-17(14-29)27-22/h3-4,6-9,11-13,29H,1-2,5,10,14,24H2.
What are the key properties of [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 391.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-fluoroindazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118663602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).